Written for scientists and students in the areas of computational chemistry, computational biology, materials science, and pharmacology, this reference is a guide to the pitfalls and special considerations required to properly perform large-scale calculations of molecular structure and properties. It also provides a rigorous comparison of large-scale results from the most important approximate methods commonly used today. The first to examine in detail the differences between approximate methods and traditional electronic structure calculations, the book includes a CD with sample scripts, data sets, and worked examples.
ISBN: | 9781439856550 |
Publication date: | 31st December 2024 |
Author: | Antonio Mario Ferreira, Henry Allan Kurtz |
Publisher: | CRC Press |
Format: | Hardback |
Pagination: | 240 pages |
Genres: |
Life sciences: general issues Condensed matter physics (liquid state and solid state physics) Physical chemistry |